HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P-1 (2) | 7.499 | 8.383 | 21.287 | 94.06 | 90.48 | 103.32 | - | - | Download CIF |
| MACE | P-1 (2) | 7.420 | 8.077 | 21.536 | 87.76 | 89.49 | 75.80 | -866.913 eV | 4.20% | Download CIF |
| MACE-OFF Best | P-1 (2) | 7.264 | 8.200 | 21.417 | 94.62 | 90.76 | 103.07 | -91484.754 kJ/mol | 1.09% | Download CIF |
| UMA | P-1 (2) | 7.334 | 8.196 | 21.662 | 93.46 | 91.73 | 102.77 | -862.392 eV | 1.26% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.539 | 8.080 | 21.341 | 87.42 | 88.13 | 75.28 | -866.883 eV | 4.16% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.493 | 8.080 | 20.899 | 84.62 | 88.87 | 74.53 | -91484.917 kJ/mol | 4.61% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.654 | 8.147 | 21.297 | 84.80 | 89.40 | 75.70 | -862.130 eV | 4.34% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.